(3S,3'aR,8'aS,8'bS)-5-methoxy-2'-(4-methoxyphenyl)-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

• ChemBase ID: 203034
• Molecular Formular: C24H23N3O5
• Molecular Mass: 433.45652
• Monoisotopic Mass: 433.16377085
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)OC)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cc(OC)cc2
• InChI: InChI=1S/C24H23N3O5/c1-31-14-7-5-13(6-8-14)27-21(28)19-18-4-3-11-26(18)24(20(19)22(27)29)16-12-15(32-2)9-10-17(16)25-23(24)30/h5-10,12,18-20H,3-4,11H2,1-2H3,(H,25,30)/t18-,19+,20-,24+/m0/s1
• InChIKey: IONSZNNLTKXDEU-CMCWBKRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-5-methoxy-2'-(4-methoxyphenyl)-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• IUPAC Traditional name: (3S,3'aR,8'aS,8'bS)-5-methoxy-2'-(4-methoxyphenyl)-3'a,6',7',8',8'a,8'b-hexahydro-1H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

Database IDs

• PubChem SID: 164258944
• PubChem CID: 16400497

CALCULATED PROPERTIES

• Acid pKa: 11.495209
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.14108516
• LogD (pH = 7.4): 1.4461178
• Log P: 1.7415656
• Molar Refractivity: 115.8837 cm^3
• Polarizability: 44.47477 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds